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Isophorone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 1 mg/cu m (odor low); 50 mg/cu m (odor high)

General Information

Common Name: Isophorone
IUPAC Name: 3,5,5-trimethylcyclohex-2-en-1-one
Molecular Formula: C9H14O
SMILES: CC1=CC(=O)CC(C1)(C)C
Inchi: 1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
Inchi Key: HJOVHMDZYOCNQW-UHFFFAOYSA-N
Cas No: 78-59-1

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6544
Zinc: ZINC14822379
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.21
Mass (g/mol) 138.104
Molar Refractivity 42.73
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -8
Boiling Point (°C@760.00mm Hg) 213.00 to 215.00
Vapor Pressure (mmHg@25.00 °C) 0.15
Vapor Density (Air =1) 4.7
Fraction Csp3 0.67
LogP 2.322
iLOGP 2.09
XLOGP3 1.70
WLOGP 2.32
MLOGP 1.89
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.36
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.67
Ali Solubility (mg/ml) 2.93
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.68
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.821
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.562
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0